yalip 0.9.0__tar.gz

yalip-0.9.0/LICENSE

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+MIT License
+
+Copyright (c) 2024-2025 Reinhard Caspary <r.caspary@posteo.de>
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

yalip-0.9.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: yalip
+Version: 0.9.0
+Summary: Python 3 package to calculate the energy levels of lanthanide ions.
+Author-email: Reinhard Caspary <reinhard.caspary@phoenixd.uni-hannover.de>
+Classifier: Development Status :: 3 - Alpha
+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: OS Independent
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=2.4.0
+Requires-Dist: scipy>=1.17.0
+Requires-Dist: h5py>=3.16.0
+Requires-Dist: requests>=2.34.0
+Requires-Dist: platformdirs>=4.9.0
+Dynamic: license-file
+
+# YALIP 0.9.0 (Yet Another Lanthanide Ion Package)
+
+This is a Python 3 package to calculate the energy levels of multi-electron
+systems populating the 4f configuration, which means the lanthanide or
+rare-earth ions from Ce<sup>3+</sup> (4f<sup>1</sup>) to Yb<sup>3+</sup>
+(4f<sup>13</sup>).
+The calculation is based on Racah's tensor algebra using an approach
+introduced in my PhD thesis [[1]](#ref1) and advanced in [[2]](#ref2).
+You find a copy of the [thesis](private/Dissertation.pdf) and
+[corrections](private/errata5.pdf) in the folder `docs`.
+The original version of the software is available in the GitHub repository
+[Lanthanide-0.3](https://github.com/reincas/Lanthanide-0.3) and the last
+implementation of the original approach in the repository
+[Lanthanide](https://github.com/reincas/Lanthanide).
+However, instead of computing its numerical operator matrices, the YALIP package
+is using the matrix elements from the Zenodo repository
+[AMELI](https://zenodo.org/communities/ameli) calculated and stored in exact
+arithmetic according to [[2]](#ref2).
+
+## Installation
+
+The package is available on PyPI and the installation therefore is possible using `pip`
+
+```
+pip install yalip
+```
+
+## Usage
+
+The YALIP package is designed for three use cases on different abstraction levels.
+
+### 1. Class `States`
+
+Access to raw numerical representations of states and
+[operator matrices](docs/operators.md) from the AMELI repository is provided by
+the [class `States`](docs/states.md).
+The following code initialises all basis states of the Pr<sup>3+</sup> ion in $SLJ$
+coupling:
+
+```
+from yalip import States, Coupling
+
+config = "f2"
+coupling = Coupling.SLJ
+
+states = States(config, coupling)
+```
+
+### 2. Class `Levels`
+
+Calculation of states in intermediate coupling, their energy levels and radiative
+transitions based on given radial integrals and Judd-Ofelt parameters is provided
+by the [class `Levels`](docs/levels.md).
+Typical initialisation code for a Pr<sup>3+</sup> ion looks like:
+
+```
+from yalip import Cauchy, Coupling, Levels
+
+config = "f2"
+coupling = Coupling.SLJ
+radial = {"base": 327.39, "H1/2": 68576.05, "H1/4": 49972.76, "H1/6": 32415.29, "H2": 728.18,
+          "H3/0": 16.99, "H3/1": -417.98, "H3/2": 1371, "H5fix": 0.19, "H6fix": 1.67}
+jo = {"JO/2": 1.981, "JO/4": 4.645, "JO/6": 6.972}
+material = Cauchy(1.35123e-5, 2.94780e-3, 1.49985, -1.30933e-3, -3.23335e-6)
+
+ion = Levels(config, coupling, radial, jo, material)
+```
+
+### 3. Class `Fits`
+
+The [class `Fits`](docs/fits.md) is used to perform energy level and Judd-Ofelt
+fits to determine optimised radial integrals and Judd-Ofelt parameters matching
+a measured absorption spectrum.
+Typical initialisation code for a Pr<sup>3+</sup> ion looks like:
+
+```
+from yalip import Cauchy, Coupling, Fits
+
+config = "f2"
+coupling = Coupling.SLJ
+radial = {"base": 327.39, "H1/2": 68576.05, "H1/4": 49972.76, "H1/6": 32415.29, "H2": 728.18,
+          "H3/0": 16.99, "H3/1": -417.98, "H3/2": 1371, "H5fix": 0.19, "H6fix": 1.67}
+material = Cauchy(1.35123e-5, 2.94780e-3, 1.49985, -1.30933e-3, -3.23335e-6)
+
+opt = Fits(config, coupling, radial, material)
+```
+
+### Example Scripts
+
+Some application example scripts are available in the folder [run](run).
+
+## Logging
+
+The YALIP package uses the logger package for status messages.
+The following code example provides a basic setup to make these messages visible
+on the console:
+
+```
+import logging
+from yalip import Coupling, States
+
+logger = logging.getLogger("my_script")
+
+def init_logger(level=logging.INFO):
+    root = logging.getLogger()
+    root.setLevel(level)
+    log_format = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s")
+
+    console_h = logging.StreamHandler()
+    console_h.setFormatter(log_format)
+    console_h.setLevel(level)
+    root.addHandler(console_h)
+
+if __name__ == "__main__":
+    init_logger(level=logging.DEBUG)
+
+    config = "f2"
+    coupling = Coupling.SLJ
+    
+    states = States(config, coupling)
+```
+
+## Caching
+
+The YALIP package uses `platformdirs.user_cache_dir()` to create a cache folder
+for files from the AMELI repository and another one for converted floating point
+matrices.
+YALIP regularly checks the repository for new versions, but at most twice a day.
+
+The decorator `functools.lru_cache` is used to keep numerical matrices in the
+memory. 
+
+## License
+
+This is free software under the MIT License.
+
+## References
+
+<span id="ref1">[1]</span> Reinhard Caspary: "Applied Rare-Earth Spectroscopy for Fiber Laser Optimization", doctoral dissertation at
+Technische Universität Braunschweig, published with Shaker, Aachen, 2002
+
+<span id="ref2">[2]</span> Reinhard Caspary: "AMELI: Angular Matrix Elements of Lanthanide Ions", arXiv, 2026,
+https://doi.org/10.48550/arXiv.2603.21947

yalip-0.9.0/README.md

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+# YALIP 0.9.0 (Yet Another Lanthanide Ion Package)
+
+This is a Python 3 package to calculate the energy levels of multi-electron
+systems populating the 4f configuration, which means the lanthanide or
+rare-earth ions from Ce<sup>3+</sup> (4f<sup>1</sup>) to Yb<sup>3+</sup>
+(4f<sup>13</sup>).
+The calculation is based on Racah's tensor algebra using an approach
+introduced in my PhD thesis [[1]](#ref1) and advanced in [[2]](#ref2).
+You find a copy of the [thesis](private/Dissertation.pdf) and
+[corrections](private/errata5.pdf) in the folder `docs`.
+The original version of the software is available in the GitHub repository
+[Lanthanide-0.3](https://github.com/reincas/Lanthanide-0.3) and the last
+implementation of the original approach in the repository
+[Lanthanide](https://github.com/reincas/Lanthanide).
+However, instead of computing its numerical operator matrices, the YALIP package
+is using the matrix elements from the Zenodo repository
+[AMELI](https://zenodo.org/communities/ameli) calculated and stored in exact
+arithmetic according to [[2]](#ref2).
+
+## Installation
+
+The package is available on PyPI and the installation therefore is possible using `pip`
+
+```
+pip install yalip
+```
+
+## Usage
+
+The YALIP package is designed for three use cases on different abstraction levels.
+
+### 1. Class `States`
+
+Access to raw numerical representations of states and
+[operator matrices](docs/operators.md) from the AMELI repository is provided by
+the [class `States`](docs/states.md).
+The following code initialises all basis states of the Pr<sup>3+</sup> ion in $SLJ$
+coupling:
+
+```
+from yalip import States, Coupling
+
+config = "f2"
+coupling = Coupling.SLJ
+
+states = States(config, coupling)
+```
+
+### 2. Class `Levels`
+
+Calculation of states in intermediate coupling, their energy levels and radiative
+transitions based on given radial integrals and Judd-Ofelt parameters is provided
+by the [class `Levels`](docs/levels.md).
+Typical initialisation code for a Pr<sup>3+</sup> ion looks like:
+
+```
+from yalip import Cauchy, Coupling, Levels
+
+config = "f2"
+coupling = Coupling.SLJ
+radial = {"base": 327.39, "H1/2": 68576.05, "H1/4": 49972.76, "H1/6": 32415.29, "H2": 728.18,
+          "H3/0": 16.99, "H3/1": -417.98, "H3/2": 1371, "H5fix": 0.19, "H6fix": 1.67}
+jo = {"JO/2": 1.981, "JO/4": 4.645, "JO/6": 6.972}
+material = Cauchy(1.35123e-5, 2.94780e-3, 1.49985, -1.30933e-3, -3.23335e-6)
+
+ion = Levels(config, coupling, radial, jo, material)
+```
+
+### 3. Class `Fits`
+
+The [class `Fits`](docs/fits.md) is used to perform energy level and Judd-Ofelt
+fits to determine optimised radial integrals and Judd-Ofelt parameters matching
+a measured absorption spectrum.
+Typical initialisation code for a Pr<sup>3+</sup> ion looks like:
+
+```
+from yalip import Cauchy, Coupling, Fits
+
+config = "f2"
+coupling = Coupling.SLJ
+radial = {"base": 327.39, "H1/2": 68576.05, "H1/4": 49972.76, "H1/6": 32415.29, "H2": 728.18,
+          "H3/0": 16.99, "H3/1": -417.98, "H3/2": 1371, "H5fix": 0.19, "H6fix": 1.67}
+material = Cauchy(1.35123e-5, 2.94780e-3, 1.49985, -1.30933e-3, -3.23335e-6)
+
+opt = Fits(config, coupling, radial, material)
+```
+
+### Example Scripts
+
+Some application example scripts are available in the folder [run](run).
+
+## Logging
+
+The YALIP package uses the logger package for status messages.
+The following code example provides a basic setup to make these messages visible
+on the console:
+
+```
+import logging
+from yalip import Coupling, States
+
+logger = logging.getLogger("my_script")
+
+def init_logger(level=logging.INFO):
+    root = logging.getLogger()
+    root.setLevel(level)
+    log_format = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s")
+
+    console_h = logging.StreamHandler()
+    console_h.setFormatter(log_format)
+    console_h.setLevel(level)
+    root.addHandler(console_h)
+
+if __name__ == "__main__":
+    init_logger(level=logging.DEBUG)
+
+    config = "f2"
+    coupling = Coupling.SLJ
+    
+    states = States(config, coupling)
+```
+
+## Caching
+
+The YALIP package uses `platformdirs.user_cache_dir()` to create a cache folder
+for files from the AMELI repository and another one for converted floating point
+matrices.
+YALIP regularly checks the repository for new versions, but at most twice a day.
+
+The decorator `functools.lru_cache` is used to keep numerical matrices in the
+memory. 
+
+## License
+
+This is free software under the MIT License.
+
+## References
+
+<span id="ref1">[1]</span> Reinhard Caspary: "Applied Rare-Earth Spectroscopy for Fiber Laser Optimization", doctoral dissertation at
+Technische Universität Braunschweig, published with Shaker, Aachen, 2002
+
+<span id="ref2">[2]</span> Reinhard Caspary: "AMELI: Angular Matrix Elements of Lanthanide Ions", arXiv, 2026,
+https://doi.org/10.48550/arXiv.2603.21947

yalip-0.9.0/pyproject.toml

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+# pyproject.toml
+[build-system]
+requires = ["setuptools >= 61.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "yalip"
+version = "0.9.0"
+authors = [
+    { name = "Reinhard Caspary", email = "reinhard.caspary@phoenixd.uni-hannover.de"},
+]
+description = "Python 3 package to calculate the energy levels of lanthanide ions."
+readme = "README.md"
+requires-python = ">=3.8"
+dependencies = [
+    'numpy >= 2.4.0',
+    'scipy >= 1.17.0',
+    'h5py >= 3.16.0',
+    'requests >= 2.34.0',
+    'platformdirs >= 4.9.0',
+]
+classifiers = [
+    "Development Status :: 3 - Alpha",
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent"
+]
+
+[tool.setuptools.packages.find]
+where = ["src"]
+include = ["yalip"]

yalip-0.9.0/setup.cfg

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+[egg_info]
+tag_build = 
+tag_date = 0
+

yalip-0.9.0/src/yalip/__init__.py

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+##########################################################################
+# Copyright (c) 2026 Reinhard Caspary                                    #
+# <reinhard.caspary@phoenixd.uni-hannover.de>                            #
+# This program is free software under the terms of the MIT license.      #
+##########################################################################
+
+from enum import Enum
+
+__version = "0.9.0"
+
+
+class Coupling(Enum):
+    Product = 0
+    SLJM = 1
+    SLJ = 2
+
+
+from .lanthanide import LANTHANIDES, RADIAL, JUDD_OFELT, MATERIAL
+from .spectrum import CONST_e, CONST_eps0, CONST_me, CONST_h, CONST_c, CONST_gs, Cauchy, Sellmeier
+from .states import States
+from .levels import Levels
+from .fits import Fits